[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methanamine

C8H12F3N3S — CID 116627161

IUPAC[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methanamine
SMILESCc1ncc(CN)n1CCSC(F)(F)F
InChIInChI=1S/C8H12F3N3S/c1-6-13-5-7(4-12)14(6)2-3-15-8(9,10)11/h5H,2-4,12H2,1H3
InChIKeyYPDPKTDWSKMKFQ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.90
Rot. Bonds4

About [2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methanamine

[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methanamine (PubChem CID 116627161) has the molecular formula C8H12F3N3S and a molecular weight of 239.27 g/mol. Its IUPAC name is [2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methanamine.

Molecular Properties

Compound Name[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methanamine
PubChem CID116627161
Molecular FormulaC8H12F3N3S
Molecular Weight239.27 g/mol
Exact Mass239.07
IUPAC Name[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methanamine
SMILESCc1ncc(CN)n1CCSC(F)(F)F
InChIInChI=1S/C8H12F3N3S/c1-6-13-5-7(4-12)14(6)2-3-15-8(9,10)11/h5H,2-4,12H2,1H3
InChIKeyYPDPKTDWSKMKFQ-UHFFFAOYSA-N
XLogP1.90
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methanamine?
The IUPAC name of [2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methanamine (CID 116627161) is [2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methanamine.
What is the SMILES notation for [2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methanamine?
The canonical SMILES for [2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methanamine is Cc1ncc(CN)n1CCSC(F)(F)F.
What is the InChIKey of [2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methanamine?
The InChIKey is YPDPKTDWSKMKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3S/c1-6-13-5-7(4-12)14(6)2-3-15-8(9,10)11/h5H,2-4,12H2,1H3.
What are the key properties of [2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methanamine?
[2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methanamine has a molecular weight of 239.27 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-[2-(trifluoromethylsulfanyl)ethyl]imidazol-4-yl]methanamine is sourced from PubChem (CID 116627161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).